Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.504 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.044 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4P2O7 + LiP(HO2)2 + LiCrPHO5 + CrP + Li3PO4 |
Band Gap2.805 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 276.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 286.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 202.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 31.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 222.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 190.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 118.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 118.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 355.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 162.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 232.5 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 283.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 158.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 222.1 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 271.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 190.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 118.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 158.6 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 118.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 159.9 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 222.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 190.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 238.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 229.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 261.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 158.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 222.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 190.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 158.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 222.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 232.5 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 283.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 284.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 253.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 253.8 |
CdS (mp-672) | <1 1 1> | <1 -1 -1> | 215.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 253.8 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 284.9 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 158.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 162.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 222.1 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 95.2 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 63.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 261.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 309.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 197.8 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 95.2 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 172.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn4P4O13 (mp-697863) | 0.6825 | 0.040 | 3 |
Zn2P2O7 (mp-551741) | 0.6955 | 0.034 | 3 |
Co2P2O7 (mp-559697) | 0.7043 | 0.000 | 3 |
Co2P2O7 (mp-559953) | 0.7090 | 0.006 | 3 |
Ni2P2O7 (mp-565747) | 0.7039 | 0.003 | 3 |
Li2Cr2P2O9 (mp-761438) | 0.6275 | 0.211 | 4 |
Li2Mn2P2O9 (mp-868260) | 0.6375 | 0.069 | 4 |
Li2V2P2O9 (mp-763654) | 0.6127 | 0.212 | 4 |
Li2Fe2P2O9 (mp-766759) | 0.6556 | 0.090 | 4 |
Na3H(SO4)2 (mp-23780) | 0.6478 | 0.000 | 4 |
Li3FeP2HO8 (mp-780557) | 0.3917 | 0.034 | 5 |
LiCr3P3(HO6)2 (mp-780498) | 0.5785 | 0.046 | 5 |
Li3MnP2HO8 (mp-775205) | 0.3879 | 0.035 | 5 |
Li3VP2HO8 (mp-779236) | 0.3895 | 0.041 | 5 |
LiFe2P2HO8 (mp-850747) | 0.5861 | 0.061 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv P H O |
Final Energy/Atom-6.5975 eV |
Corrected Energy-426.3766 eV
-426.3766 eV = -395.8514 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 8.0520 eV (MP Advanced Correction)
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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)